4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid

C17H11F3N4O2 — CID 19711155

IUPAC4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)11-2-1-3-12(9-11)23-16-22-7-5-13(24-16)10-4-6-21-14(8-10)15(25)26/h1-9H,(H,25,26)(H,22,23,24)
InChIKeyGDHQEVWEQKQSRZ-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.00
Rot. Bonds4

About 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid

4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid (PubChem CID 19711155) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid
PubChem CID19711155
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)11-2-1-3-12(9-11)23-16-22-7-5-13(24-16)10-4-6-21-14(8-10)15(25)26/h1-9H,(H,25,26)(H,22,23,24)
InChIKeyGDHQEVWEQKQSRZ-UHFFFAOYSA-N
XLogP4.00
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid (CID 19711155) is 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.
What is the InChIKey of 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is GDHQEVWEQKQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-17(19,20)11-2-1-3-12(9-11)23-16-22-7-5-13(24-16)10-4-6-21-14(8-10)15(25)26/h1-9H,(H,25,26)(H,22,23,24).
What are the key properties of 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid?
4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 360.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 19711155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).